[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate

C22H18N2O3S2 — CID 23738093

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 23738093) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
• PubChem CID: 23738093
• Molecular Formula: C22H18N2O3S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.08
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)Cc4cccs4)cc3)sc2c1
• InChI: InChI=1S/C22H18N2O3S2/c1-14-4-9-18-19(11-14)29-22(24-18)15-5-7-16(8-6-15)23-20(25)13-27-21(26)12-17-3-2-10-28-17/h2-11H,12-13H2,1H3,(H,23,25)
• InChIKey: OBJBZORDGLSROJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate (CID 23738093) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)Cc4cccs4)cc3)sc2c1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate?

The InChIKey is OBJBZORDGLSROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-14-4-9-18-19(11-14)29-22(24-18)15-5-7-16(8-6-15)23-20(25)13-27-21(26)12-17-3-2-10-28-17/h2-11H,12-13H2,1H3,(H,23,25).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 422.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 23738093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).